Chlorine in PDB 8wtr: Human Squalene Synthase in Complex with (1S,3R)-3-[2-Chloro-5-(2,2- Dimethyl-Propyl)-13-(2-Methoxy-Phenyl)-6,8-Dioxo-5,6,7,8,10,11- Hexahydro-13H-12-Oxa-5,9-Diaza-Benzocycloundecen-9-Yl]- Cyclohexanecarboxylic Acid

Enzymatic activity of Human Squalene Synthase in Complex with (1S,3R)-3-[2-Chloro-5-(2,2- Dimethyl-Propyl)-13-(2-Methoxy-Phenyl)-6,8-Dioxo-5,6,7,8,10,11- Hexahydro-13H-12-Oxa-5,9-Diaza-Benzocycloundecen-9-Yl]- Cyclohexanecarboxylic Acid

All present enzymatic activity of Human Squalene Synthase in Complex with (1S,3R)-3-[2-Chloro-5-(2,2- Dimethyl-Propyl)-13-(2-Methoxy-Phenyl)-6,8-Dioxo-5,6,7,8,10,11- Hexahydro-13H-12-Oxa-5,9-Diaza-Benzocycloundecen-9-Yl]- Cyclohexanecarboxylic Acid:
2.5.1.21;

Protein crystallography data

The structure of Human Squalene Synthase in Complex with (1S,3R)-3-[2-Chloro-5-(2,2- Dimethyl-Propyl)-13-(2-Methoxy-Phenyl)-6,8-Dioxo-5,6,7,8,10,11- Hexahydro-13H-12-Oxa-5,9-Diaza-Benzocycloundecen-9-Yl]- Cyclohexanecarboxylic Acid, PDB code: 8wtr was solved by M.Suzuki, N.Haginoya, M.Suzuki, Y.Ishigai, K.Terayama, A.Kanda, K.Sugita, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 25.00 / 2.00
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 87.33, 60.016, 85.558, 90, 116.66, 90
R / Rfree (%) 16.4 / 21.9

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Human Squalene Synthase in Complex with (1S,3R)-3-[2-Chloro-5-(2,2- Dimethyl-Propyl)-13-(2-Methoxy-Phenyl)-6,8-Dioxo-5,6,7,8,10,11- Hexahydro-13H-12-Oxa-5,9-Diaza-Benzocycloundecen-9-Yl]- Cyclohexanecarboxylic Acid (pdb code 8wtr). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Human Squalene Synthase in Complex with (1S,3R)-3-[2-Chloro-5-(2,2- Dimethyl-Propyl)-13-(2-Methoxy-Phenyl)-6,8-Dioxo-5,6,7,8,10,11- Hexahydro-13H-12-Oxa-5,9-Diaza-Benzocycloundecen-9-Yl]- Cyclohexanecarboxylic Acid, PDB code: 8wtr:

Chlorine binding site 1 out of 1 in 8wtr

Go back to Chlorine Binding Sites List in 8wtr
Chlorine binding site 1 out of 1 in the Human Squalene Synthase in Complex with (1S,3R)-3-[2-Chloro-5-(2,2- Dimethyl-Propyl)-13-(2-Methoxy-Phenyl)-6,8-Dioxo-5,6,7,8,10,11- Hexahydro-13H-12-Oxa-5,9-Diaza-Benzocycloundecen-9-Yl]- Cyclohexanecarboxylic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Squalene Synthase in Complex with (1S,3R)-3-[2-Chloro-5-(2,2- Dimethyl-Propyl)-13-(2-Methoxy-Phenyl)-6,8-Dioxo-5,6,7,8,10,11- Hexahydro-13H-12-Oxa-5,9-Diaza-Benzocycloundecen-9-Yl]- Cyclohexanecarboxylic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl402

b:16.9
occ:1.00
 CL A:KV3402 0.0 16.9 1.0
C11 A:KV3402 1.7 13.3 1.0
C10 A:KV3402 2.7 12.6 1.0
C12 A:KV3402 2.7 12.9 1.0
CD2 A:LEU183 3.7 9.7 1.0
CA A:TYR73 3.8 13.8 1.0
CD2 A:TYR73 3.9 21.8 1.0
N A:TYR73 4.0 12.0 1.0
CD1 A:LEU183 4.0 8.1 1.0
C9 A:KV3402 4.0 13.2 1.0
CD1 A:LEU76 4.0 10.3 1.0
CB A:TYR73 4.0 14.8 1.0
C13 A:KV3402 4.0 12.7 1.0
CD2 A:PHE72 4.2 10.4 1.0
CG A:LEU183 4.2 8.5 1.0
CG1 A:VAL179 4.3 7.5 1.0
CG A:TYR73 4.3 18.6 1.0
O A:VAL69 4.4 14.3 1.0
C8 A:KV3402 4.5 11.9 1.0
C A:PHE72 4.5 11.6 1.0
CG1 A:VAL69 4.6 10.9 1.0
CG A:PHE72 4.6 10.6 1.0
CE2 A:PHE72 4.8 11.4 1.0
CZ A:PHE288 4.8 12.7 1.0
CB A:PHE72 4.8 10.7 1.0
CE2 A:TYR73 4.9 23.3 1.0
O A:PHE72 4.9 12.3 1.0

Reference:

N.Haginoya, M.Suzuki, M.Suzuki, Y.Ishigai, K.Terayama, A.Kanda, K.Sugita. Discovery of Novel 11-Membered Templates As Squalene Synthase Inhibitors. J.Med.Chem. V. 67 5305 2024.
ISSN: ISSN 0022-2623
PubMed: 38517948
DOI: 10.1021/ACS.JMEDCHEM.3C01500
Page generated: Tue Jul 30 13:52:27 2024

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